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make certain, we are not mixing cutoff and long-range coulomb when looking cutoffs

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Axel Kohlmeyer 2019-06-24 09:10:00 -04:00
parent 8b49cac86a
commit a36d2573cf
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 10 additions and 3 deletions
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13
src/pair_hybrid.cpp
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@ -945,17 +945,24 @@ void *PairHybrid::extract(const char *str, int &dim)
void *cutptr = NULL;
void *ptr;
double cutvalue = 0.0;
int couldim = -1;
for (int m = 0; m < nstyles; m++) {
ptr = styles[m]->extract(str,dim);
if (ptr && strcmp(str,"cut_coul") == 0) {
if (cutptr && dim != couldim)
error->all(FLERR,
"Coulomb styles of pair hybrid sub-styles do not match");
double *p_newvalue = (double *) ptr;
double newvalue = *p_newvalue;
if (cutptr && newvalue != cutvalue)
if (cutptr && (newvalue != cutvalue))
error->all(FLERR,
"Coulomb cutoffs of pair hybrid sub-styles do not match");
cutptr = ptr;
cutvalue = newvalue;
if (dim == 0) {
cutptr = ptr;
cutvalue = newvalue;
}
couldim = dim;
} else if (ptr) return ptr;
}